Details of the Drug

General Information of Drug (ID: DMIVFZE)

• Drug Name: AcAsp-Glu-Met-Glu-Glu-Cys
• Synonyms: CHEMBL62717; AcAsp-Glu-Met-Glu-Glu-Cys; AC1LA8TV; Ac-Asp-Glu-Met-Glu-Glu-Cys-OH; BDBM50084634; 4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3-carboxy-1-[3-carboxy-1-(1-carboxy-2-mercapto-ethylcarbamoyl)-propylcarbamoyl]-propylcarbamoyl}-3-methylsulfanyl-propylcarbamoyl)-butyric acid(NS4A-NS4B)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 796.8
  Logarithm of the Partition Coefficient (xlogp); -3.6
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C29H44N6O16S2
  IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
  InChI: InChI=1S/C29H44N6O16S2/c1-13(36)30-18(11-23(43)44)28(49)33-15(4-7-21(39)40)25(46)34-17(9-10-53-2)27(48)32-14(3-6-20(37)38)24(45)31-16(5-8-22(41)42)26(47)35-19(12-52)29(50)51/h14-19,52H,3-12H2,1-2H3,(H,30,36)(H,31,45)(H,32,48)(H,33,49)(H,34,46)(H,35,47)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t14-,15-,16-,17-,18-,19-/m0/s1
  InChIKey: VGFHUYLCQHZNFZ-DYKIIFRCSA-N
• Cross-matching ID:
  PubChem CID: 483675
  TTD ID: D09JCT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus NS3 helicase (HCV NS3)	TTWXB3E	POLG_HCV1	Inhibitor	[1]

References

• [1] Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.